1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C21H29FN6O — CID 24791052

IUPAC1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H29FN6O/c22-18-5-7-19(8-6-18)25-11-13-26(14-12-25)20-3-1-9-27(15-20)21(29)4-2-10-28-17-23-16-24-28/h5-8,16-17,20H,1-4,9-15H2
InChIKeySTSYMALKMFBIOC-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.01
Rot. Bonds6

About 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 24791052) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID24791052
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C21H29FN6O/c22-18-5-7-19(8-6-18)25-11-13-26(14-12-25)20-3-1-9-27(15-20)21(29)4-2-10-28-17-23-16-24-28/h5-8,16-17,20H,1-4,9-15H2
InChIKeySTSYMALKMFBIOC-UHFFFAOYSA-N
XLogP2.01
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one with MolForge

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Related Compounds

N-(3-fluorophenyl)-5-oxo-4,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 2985272
1-(2-methylphenyl)-4-{1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinyl}piperazine
CID 24790596
3-(1,2,4-Triazol-1-yl)-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]propan-1-one
CID 24791793
1-(4-fluorophenyl)-4-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}piperazine
CID 24817494
(4-Phenylpiperazin-1-yl)-(1,2,4-triazol-1-yl)methanone
CID 118721879
1-[4-(4-fluorophenyl)piperazino]-2-(1H-1,2,4-triazol-1-yl)-1-ethanone
CID 4304418
1-[3-[4-(2-Fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 24817086
N-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinamine
CID 24790599
4-[(1-{4-[4-(2-fluorophenyl)-1-piperazinyl]-4-oxobutyl}-1H-tetrazol-5-yl)methyl]morpholine
CID 24817149
N-(4-fluorophenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinamine
CID 24817368
N-(3,4-difluorophenyl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinamine
CID 24818966
N-(4-fluorophenyl)-3-(1H-1,2,4-triazol-1-yl)propanamide
CID 5306456

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 24791052) is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is STSYMALKMFBIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O/c22-18-5-7-19(8-6-18)25-11-13-26(14-12-25)20-3-1-9-27(15-20)21(29)4-2-10-28-17-23-16-24-28/h5-8,16-17,20H,1-4,9-15H2.
What are the key properties of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 400.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 24791052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).